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ENAMINE-ZINC03366031

 MMsINC code: MMs01398621
Type: Neutral
Formula: C13H15N3O2S
SMILES:   s1c2cc(NC(=O)CCNC(=O)C)ccc2nc1C
InChI:   InChI=1/C13H15N3O2S/c1-8(17)14-6-5-13(18)16-10-3-4-11-12(7-10)19-9(2)15-11/h3-4,7H,5-6H2,1-2H3,(H,14,17)(H,16,18)

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Potential Energy
Epot(MMFF94)=39.8956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.348 g/mol  logS: -2.32622  SlogP: 2.06942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143828  Sterimol/B1: 2.51182  Sterimol/B2: 2.54469  Sterimol/B3: 2.84804
  Sterimol/B4: 6.30712  Sterimol/L: 18.0928 
 
 Surface and Volume Properties
  Accessible surface: 532.381  Positive charged surface: 325.776  Negative charged surface: 206.605  Volume: 256.125
  Hydrophobic surface: 408.932  Hydrophilic surface: 123.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.